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| Molecules | Excitation energy state | Percentage contribution of donor (eV) | Percentage contribution of acceptor (eV) |
|---|---|---|---|
| A3T-5 | HOMO | 68.7 | 31.3 |
| LUMO | 37.8 | 62.2 | |
| W1 | HOMO | 68.9 | 31.1 |
| LUMO | 37.8 | 62.2 | |
| W2 | HOMO | 67.9 | 32.1 |
| LUMO | 38.3 | 61.7 | |
| W3 | HOMO | 71.7 | 28.3 |
| LUMO | 28.5 | 71.5 | |
| W4 | HOMO | 66.4 | 33.6 |
| LUMO | 37.6 | 62.4 | |
| W5 | HOMO | 67.6 | 32.4 |
| LUMO | 38.0 | 62.0 | |
| W6 | HOMO | 68.1 | 31.9 |
| LUMO | 36.5 | 63.5 | |
| W7 | HOMO | 66.9 | 33.1 |
| LUMO | 36.5 | 63.5 |
